5-(4-chloroanilino)-4-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione

C15H12Cl2N4S — CID 14472446

IUPAC5-(4-chloroanilino)-4-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione
SMILESCn1nc(Nc2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=S
InChIInChI=1S/C15H12Cl2N4S/c1-20-15(22)21(13-8-4-11(17)5-9-13)14(19-20)18-12-6-2-10(16)3-7-12/h2-9H,1H3,(H,18,19)
InChIKeyOWPOXSWSKZQKIS-UHFFFAOYSA-N
MW351.26 g/mol
LogP4.99
Rot. Bonds3

About 5-(4-chloroanilino)-4-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione

5-(4-chloroanilino)-4-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione (PubChem CID 14472446) has the molecular formula C15H12Cl2N4S and a molecular weight of 351.26 g/mol. Its IUPAC name is 5-(4-chloroanilino)-4-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-chloroanilino)-4-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione
PubChem CID14472446
Molecular FormulaC15H12Cl2N4S
Molecular Weight351.26 g/mol
Exact Mass350.02
IUPAC Name5-(4-chloroanilino)-4-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione
SMILESCn1nc(Nc2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=S
InChIInChI=1S/C15H12Cl2N4S/c1-20-15(22)21(13-8-4-11(17)5-9-13)14(19-20)18-12-6-2-10(16)3-7-12/h2-9H,1H3,(H,18,19)
InChIKeyOWPOXSWSKZQKIS-UHFFFAOYSA-N
XLogP4.99
TPSA34.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloroanilino)-4-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-chloroanilino)-4-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione (CID 14472446) is 5-(4-chloroanilino)-4-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-chloroanilino)-4-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-chloroanilino)-4-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione is Cn1nc(Nc2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=S.
What is the InChIKey of 5-(4-chloroanilino)-4-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione?
The InChIKey is OWPOXSWSKZQKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N4S/c1-20-15(22)21(13-8-4-11(17)5-9-13)14(19-20)18-12-6-2-10(16)3-7-12/h2-9H,1H3,(H,18,19).
What are the key properties of 5-(4-chloroanilino)-4-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione?
5-(4-chloroanilino)-4-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione has a molecular weight of 351.26 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloroanilino)-4-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 14472446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).